6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione

C15H17N3O3S — CID 24930025

IUPAC6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESCOc1cc(CN2CCc3[nH]c(=S)ncc3C2)cc(O)c1O
InChIInChI=1S/C15H17N3O3S/c1-21-13-5-9(4-12(19)14(13)20)7-18-3-2-11-10(8-18)6-16-15(22)17-11/h4-6,19-20H,2-3,7-8H2,1H3,(H,16,17,22)
InChIKeyPLOQOWCKIGYPGL-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.12
Rot. Bonds3

About 6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione

6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (PubChem CID 24930025) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
PubChem CID24930025
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESCOc1cc(CN2CCc3[nH]c(=S)ncc3C2)cc(O)c1O
InChIInChI=1S/C15H17N3O3S/c1-21-13-5-9(4-12(19)14(13)20)7-18-3-2-11-10(8-18)6-16-15(22)17-11/h4-6,19-20H,2-3,7-8H2,1H3,(H,16,17,22)
InChIKeyPLOQOWCKIGYPGL-UHFFFAOYSA-N
XLogP2.12
TPSA81.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(3-hydroxy-4-methoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione
CID 25111255
2,6-dimethoxy-4-[[(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)amino]methylidene]cyclohexa-2,5-dien-1-one
CID 135659329
3-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione
CID 2448920
6-(6-hydroxy-2,3,4-trimethoxyphenyl)-5-(4-methoxyphenyl)-1H-pyrimidine-2-thione
CID 135950386
6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methanimidoyl-3-(methyliminomethyl)-1H-pyridine-2-thione
CID 142055272
N-ethyl-4-hydroxy-3,5-dimethoxy-N'-methylbenzenecarboximidamide
CID 155034365
4-(3,4,5-Trimethoxyphenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 3931664
4-(3,4,5-Trimethoxyphenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 3981890
6-Amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-sulfanylpyrimidine-5-carbonitrile
CID 4988168
6-[(3,4-Dihydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24926061
6-[(3-Hydroxy-4,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24926103
6-[(2,3,4-Trihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24928135

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The IUPAC name of 6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (CID 24930025) is 6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for 6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The canonical SMILES for 6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is COc1cc(CN2CCc3[nH]c(=S)ncc3C2)cc(O)c1O.
What is the InChIKey of 6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The InChIKey is PLOQOWCKIGYPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-21-13-5-9(4-12(19)14(13)20)7-18-3-2-11-10(8-18)6-16-15(22)17-11/h4-6,19-20H,2-3,7-8H2,1H3,(H,16,17,22).
What are the key properties of 6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione has a molecular weight of 319.39 g/mol, XLogP of 2.12, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 24930025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).